Compound Detail
CHEMBL118752
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Basic Information
| ChEMBL ID | CHEMBL118752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYSCQDBTSDBCGY-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
184.2
MW (Da)
2.31
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.25 | 5.9867 | 56.0 | 3 |
| Acetylcholinesterase CHEMBL3199 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 52.0 | nM | 7.28 | In vitro inhibition of Butyrylcholinesterase from human plasma. | 9357518 |
| Acetylcholinesterase | IC50 | = | 56.0 | nM | 7.25 | In vitro inhibition of acetylcholinesterase, isolated from rat brain. | 9357518 |
| Acetylcholinesterase | IC50 | = | 56.0 | nM | 7.25 | Inhibition of AChE | 20053484 |
| Cholinesterase | IC50 | = | 270.0 | nM | 6.57 | Inhibition of equine BuChE | 38852337 |
| Norepinephrine transporter | IC50 | = | 600.0 | nM | 6.22 | Inhibition of neuronal uptake of Noradrenaline in rat brain homogenate | 9357518 |
| Acetylcholinesterase | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of human AChE by Ellman's method | 38852337 |
| Acetylcholinesterase | IC50 | = | 4440.0 | nM | 5.35 | Inhibition of human AChE using acetylthiocholine iodide as substrate after 15 mi... | 38852337 |
| Sodium-dependent serotonin transporter | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate | 9357518 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38852337 | 10.1016/j.ejmech.2024.116569 | Acetylcholinesterase | 2 |
| 9357518 | 10.1021/jm970150t | Acetylcholinesterase | 1 |
| 9357518 | 10.1021/jm970150t | Cholinesterase | 1 |
| 9357518 | 10.1021/jm970150t | Sodium-dependent serotonin transporter | 1 |
| 9357518 | 10.1021/jm970150t | Norepinephrine transporter | 1 |
| 20053484 | 10.1016/j.ejmech.2009.12.038 | Acetylcholinesterase | 1 |
| 38852337 | 10.1016/j.ejmech.2024.116569 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine